Doris E.Braun*, Thomas Gelbrich, Volker Kahlenberg ans Ulrich J. Griesser; The Eight Hydrates of Strychnine Sulfate. Cryst. Growth Des., 2020, 20, 6069-6083, DOI: 10.1021/acs.cgd.0c00777.
Doris E.Braun*; Supramolecular organisation of sulphate salt hydrates exemplified with brucine sulphate. CrystEngComm 2020, Ahead of Print, DOI: 10.1039/C9CE01762C.
Doris E.Braun*, Martin Lampl, Volker Kahlenberg, Klaus Wurst, Herwig Schottenberger, Michael Hummel and Ulrich J. Griesser; 2-Mercaptoimidazolium halides: structural diversity, stability and spontaneous racemisation. CrystEngComm 2020, Ahead of Print, DOI: 10.1039/D0CE00774A.
2019
Doris E. Braun, Arianna Rivalta, Andrea Giunchi, Natalia Bedoya-Marti'nez, Benedikt Schrode, Elisabetta Venuti, Raffaele Guido Della Valle and Oliver Werzer*; Surface induced phenytoin polymorph: Part I - Full structure solution by combining grazing incidence X-ray diffraction and crystal structure prediction. Cryst. Growth Des. 2019, 11, 6058-6066, DOI: 10.1021/acs.cgd.9b00857.
Andrea Giunchi, Arianna Rivalta, Natalia Bedoya-Mart´ınez, Benedikt Schrode, Doris E. Braun, Oliver Werzer, Elisabetta Venuti and Raffaele Guido Della Valle*; Surface induced phenytoin phase, Part II: Structure validation by comparing experimental and DFT Raman spectra. Cryst. Growth Des., 2019, 11, 6067-6073, DOI: 10.1021/acs.cgd.9b00863.
Doris E. Braun*, Jennifer A. McMahon, Rajni M. Bhardwaj, Jonas Nyman, Marcus A. Neumann, Jacco van de Streek, Susan M. Reutzel-Edens*; Inconvenient Truths about Solid Form Landscapes Revealed in the Polymorphs and Hydrates of Gandotinib. Growth Des. 2019, 19, 5947−2962, DOI: 10.1021/acs.cgd.9b00162.
Doris E. Braun*, Martin Vickers and Ulrich J. Griesser; Dapsone Form V: A Late Appearing Thermodynamic Polymorph of a Pharmaceutical. Pharmaceutics 2019, 16, 3221−3236, DOI: 10.1021/acs.molpharmaceut.9b00419.
Doris E. Braun*; Experimental and computational approaches to rationalise multicomponent supramolecular assemblies: dapsone monosolvates. Phys. Chem. Chem. Phys. 2019, 21, 17288-17305, DOI: 10.1039/c9cp02572c.
Doris E. Braun*, Thomas Gelbrich and Ulrich J. Griesser; Experimental and Computational Approaches to Produce and Characterise Isostructural Solvates. CrystEngComm, accepted, DOI: 1039/C9CE00856J.
2018
Doris E. Braun* and Ulrich J. Griesser. Supramolecular Organization of Nonstoichiometric Drug Hydrates: Dapsone. in Chem. 2018, Vol. 6, Article 31, DOI: 10.3389/fchem.2018.00031.
Addicoat, C. S. Adjiman, M. Arhangelskis, G. J. O. Beran, J. G. Brandenburg, D. E. Braun, V. Burger, A. Burow, C. Collins, A. Cooper, G. M. Day, V. L. Deringer, M. S. Dyer, A. Hare, K. E. Jelfs, J. Keupp, S. Konstantinopoulos, Y. Li, Y. Ma, N. Marom, D. McKay, C. Mellot-Draznieks, S. Mohamed, M. Neumann, S. Nilsson Lill, J. Nyman, A. R. Oganov, S. L. Price, S. Reutzel-Edens, M. Ruggiero, G. Sastre, R. Schmid, J. Schmidt, J. C. Schon, P. Spackman, S. Tsuzuki, S. M. Woodley, S. Yang, Q. Zhu; Structure searching methods: general discussion. Faraday Discuss. 2018, 211, 133-180, DOI: 10.1039/c8fd90030b.
Addicoat, C. S. Adjiman, M. Arhangelskis, G. J. O. Beran, D. Bowskill, J. G. Brandenburg, D. E. Braun, V. Burger, J. Cole, A. J. Cruz-Cabeza, G. M. Day, V. L. Deringer, R. Guo, A. Hare, J. Helfferich, J. Hoja, L. Iuzzolino, S. Jobbins, N. Marom, D. McKay, J. B. O. Mitchell, S. Mohamed, M. Neumann, S. Nilsson Lill, J. Nyman, A. R. Oganov, P. Piaggi, S. L. Price, S. Reutzel-Edens, I. Rietveld, M. Ruggiero, M. R. Ryder, G. Sastre, J. C. Schon, C. Taylor, A. Tkatchenko, S. Tsuzuki, J. van den Ende, S. M. Woodley, G. Woollam, Q. Zhu; Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion. Faraday Discuss. 2018, 211, 325-381, DOI: 10.1039/C8FD90031K.
S. Adjiman, J. G. Brandenburg, D. E. Braun, J. Cole, C. Collins, A. I. Cooper, A. J. Cruz-Cabeza, G. M. Day, M. Dudek, A. Hare, L. Iuzzolino, D. McKay, J. B. O. Mitchell, S. Mohamed, S. Neelamraju, M. Neumann, S. Nilsson Lill, J. Nyman, A. R. Oganov, S. L. Price, A. Pulido, S. Reutzel-Edens, I. Rietveld, M. T. Ruggiero, J. C. Schon, S. Tsuzuki, J. van den Ende, G. Woollam, Q. Zhu; Applications of crystal structure prediction - organic molecular structures: general discussion. Faraday Discuss. 2018, 211, 493-539, DOI: 10.1039/c8fd90032a.
Doris E. Braun*, Martin Lampl, Klaus Wurst, Volker Kahlenberg, Ulrich J. Griesser, Herwig Schottenberger; Computational and analytical approaches for investigating hydrates: The neat and hydrated solid-state forms of 3-(3-methylimidazolium-1-yl)propanoate. CrystEngComm, 2018, 20, 7826-7837, DOI: 10.1039/c8ce01565a.
2017
Hummel, M. Markiewicz, S. Stolte, M. Noisternig, D. E. Braun, T. Gelbrich, U. J. Griesser, G. Partl, B. Naier, K. Wurst, B. Krüger, H. Kopacka, G. Laus, H. Huppertz and H. Schottenberger*; Phase-out-compliant fluorosurfactants: unique methimazolium derivatives including room temperature ionic liquids. Green Chem.2017, 19, 3225-3237, DOI: 10.1039/c7gc00571g.
Doris E. Braun*, Volker Kahlenberg and Ulrich J. Griesser; Experimental and Computational Hydrate Screening: Cytosine, 5‑Flucytosine, and Their Solid Solution. Cryst. Growth Des. 2017, 17, 4347−4364, DOI: 10.1021/acs.cgd.7b00664.
Doris E. Braun* and Ulrich J. Griesser; Prediction and experimental validation of solid solutions and isopolymorphs of cytosine/5-flucytosine. CrystEngComm 2017, 19, 3566–3572 ; DOI: 10.1039/c7ce00939a.
Doris E. Braun, Sreenivas R. Lingireddy, Mark D. Beidelschies, Rui Guo, Peter Müller, Sarah L. Price and Susan M. Reutzel-Edens*; Unraveling complexity in the solid form screening of a pharmaceutical salt: Why so many forms? Why so few? Growth Des. 2017, 17, 5349−5365, DOI: 10.1021/acs.cgd.7b00842.
Doris E. Braun*, Hannes Krüger, Volker Kahlenberg and Ulrich J. Griesser; Molecular Level Understanding of the Reversible Phase Transformation between Forms III and II of Dapsone. Growth Des. 2017, 17, 5054−5060, DOI: 10.1021/acs.cgd.7b01089.
Doris E. Braun*, Anna Schneeberger and Ulrich J. Griesser; Understanding the Role of Water in 1,10-Phenanthroline Monohydrate. CrystEngComm 2017, 19, 6133−6145, DOI: 10.1039/c7ce01371j
Doris E. Braun*, Katharina Raabe, Anna Schneeberger, Volker Kahlenberg and Ulrich J. Griesser; New Insights into Solid-From Stability and Hydrate Formation: o-Phenanthroline HCl and Neocuproine HCl. Molecules 2017, 22, 2238, DOI: 10.3390/molecules22122238.
2016
Doris E. Braun*, Herbert Oberacher, Kathrin Arnhard, Maria Orlova and Ulrich J. Griesser; 4-Aminoquinaldine monohydrate polymorphism: prediction and impurity aided discovery of a difficult to access stable form. CrystEngComm 2016, 18, 4053-4067, DOI: 10.1039/c5ce01758k.
Sarah L. Price*, Doris E. Braun and Susan M. Reutzel-Edens; Can computed crystal energy landscapes help understand pharmaceutical solids? Commun. 2016, 52, 7065-7077, DOI: 10.1039/c6cc00721j.
Doris E. Braun*, Thomas Gelbrich, Klaus Wurst and Ulrich J. Griesser; Computational and Experimental Characterization of Five Crystal Forms of Thymine: Packing Polymorphism, Polytypism/Disorder, and Stoichiometric 0.8-Hydrate. Growth Des. 2016, 16, 3480-3496, DOI: 10.1021/acs.cgd.6b00459.
Doris E. Braun*, Karol P. Nartowski, Yaroslav Z. Khimyak, Kenneth R. Morris, Stephen R. Byrn and Ulrich J. Griesser; Structural Properties, Order−Disorder Phenomena, and Phase Stability of Orotic Acid Crystal Forms. Pharmaceutics 2016, 13, 1012−1029, DOI: 10.1021/acs.molpharmaceut.5b00856.
Thomas Gelbrich*, Doris E. Braun and Ulrich J. Griesser; Specific energy contributions from competing hydrogen‑bonded structures in six polymorphs of phenobarbital. Cent. J. 2016, 10:8, DOI: 10.1186/s13065-016-0152-5.
Thomas Gelbrich*, Doris E. Braun, Stefan Oberparleiter, Herwig Schottenberger and Ulrich J. Griesser; The Hydrogen Bonded Structures of Two 5-Bromobarbituric Acids and Analysis of Unequal C5–X and C5–X1 Bond Lengths (X = X1 = F, Cl, Br or Me) in 5,5-Disubstituted Barbituric Acids. Crystals 2016, 6, 47, DOI: 10.3390/cryst6040047.
Doris E. Braun* and Ulrich J. Griesser; Stoichiometric and Nonstoichiometric Hydrates of Brucine. Growth Des. 2016, 16, 6111−6121, DOI: 10.1021/acs.cgd.6b01231.
Doris E. Braun* and Ulrich J. Griesser. Why Do Hydrates (Solvates) Form in Small Neutral Organic Molecules? Exploring the Crystal Form Landscapes of the Alkaloids Brucine and Strychnine. Growth Des. 2016, 16, 6405-6418, DOI: 10.1021/acs.cgd.6b01078
Volker Kahlenberg*, Doris E. Braun, Hannes Krüger, Daniela Schmidmair and Maria Orlova; Temperature‑ and moisture‑dependent studies on alunogen and the crystal structure of meta‑alunogen determined from laboratory powder diffraction data. Chem. Miner. 2017, 44, 95−107, DOI: 10.1007/s00269-016-0840-7.
2015
Robert Salchner, Gerhard Laus, Simone Haslinger, Volker Kahlenberg, Klaus Wurst, Doris Braun, Stefan Vergeiner, Holger Kopacka, Herwig Schottenberger*, Alan Puckowski, Marta Markiewicz, Stefan Stolte and Sven Nerdinger*; Structural and Ecotoxicological Profile of n-Alkoxymorpholinium-based ionic liquids. Heterocylces 2015, 90, 1018–1037, DOI:10.3987/COM-14-S(K)73.
Martin Lampl, Gerhard Laus, Doris E. Braun, Volker Kahlenberg, Klaus Wurst, Gerda Fuhrmann, Herwig Schottenberger and Hubert Huppertz*; New crystal structures in the realm of 5,5′-azotetrazolates. Z. Naturforsch. 2015; 70, 125–134, DOI:10.1515/znb-2014-0222.
Volker Kahlenberg*, Doris E. Braun and Maria Orlova; Investigations on alunogen under Mars-relevant temperature conditions: An example for a single-crystal-to-single-crystal phase transition. American Mineralogist 2015, 100, 2548–2558, DOI:10.2138/am-2015-5342.
Doris E. Braun*, Lien H. Koztecki, Jennifer A. McMahon, Sarah L. Price and M. Reutzel-Edens; Navigating the Waters of Unconventional Crystalline Hydrates. Pharmaceutics 2015, 12, 3069−3088, DOI:10.1021/acs.molpharmaceut.5b00357.
Doris E. Braun*,Thomas Gelbrich, Volker Kahlenberg and Ulrich J. Griesser; Solid state forms of 4-aminoquinaldine – from void structures with and without solvent inclusion to close packing. CrystEngComm 2015, 17, 2504–2516, DOI:10.1039/c5ce00118h.
Karol P. Nartowski, J. Tedder, Doris E. Braun, Laszlo Fabian and Yaroslav Z. Khimyak*; Building solids inside nano-space: from confined amorphous through confined solvate to confined ‘metastable’ polymorph. Chem. Chem. Phys. 2015, 17, 24761-24773, DOI: 10.1039/c5cp03880d.
2014
Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J. Insights into Hydrate Formation and Stability of Morphinanes from a Combination of Experimental and Computational Approaches. Molecular Pharmaceutics (2014), 11, 3145-3163. DOI: 10.1021/mp500334z.
Lampl, Martin; Salchner, Robert; Laus, Gerhard; Braun, Doris E.; Kahlenberg, Volker; Wurst, Klaus; Fuhrmann, Gerda; Schottenberger, Herwig; Huppertz, Hubert. New Crystal Structures in the Realm of 5-Aminotetrazolates. Crystals (2014), 4, 439-449. DOI: 10.3390/cryst4040439.
Braun, Doris E.; McMahon, Jennifer A.; Koztecki, Lien H.; Price, Sarah L.; Reutzel-Edens, Susan M. Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape. Crystal Growth & Design 2014, 14, 2056-2072. DOI: dx.doi.org/10.1021/cg500185h.
Salchner, Robert; Kahlenberg, Volker; Lackner, Roman; Wurst, Klaus; Braun, Doris; Laus, Gerhard; Schottenberger, Herwig. Synthesis and Crystal Structures of 1,1′-Methylene bis(imidazolidine-2,4-dione) and Alkali Metal Salts. Crystals 2014, 4, 1-10. DOI: 10.3390/cryst4010001.
2013
Braun, Doris E.; Bhardwaj, Rajni M.; Arlin, Jean-Baptiste; Florence, Alastair J; Kahlenberg, Volker; Griesser, Ulrich J.; Tocher, Derek A; Price, Sarah L. Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate. Crystal Growth & Design 2013, 13, 4071-4083. DOI: dx.doi.org/10.1021/cg4009015.
Gelbrich, Thomas; Braun, Doris E.; Ellern, Arkady; Griesser, Ulrich J. Four Polymorphs of Methyl Paraben: Structural Relationships and Relative Energy Differences. Crystal Growth & Design 2013, 13, 1026-1217. DOI: dx.doi.org/10.1021/cg301639r.
Braun, Doris E.; Bhardwaj, Rajni M.; Florence, Alastair J; Tocher, Derek A.; Price, Sarah L. Complex Polymorphic System of Gallic Acid—Five Monohydrates, Three Anhydrates, and over 20 Solvates. Crystal Growth & Design (2013), 13(1), 19-23. DOI: 10.1021/cg301506x.
Gelbrich, Thomas; Braun, Doris E.; Griesser, Ulrich J. Stable polymorph of morphine. Acta Crystallographica E (2013), 69(1), o2. DOI: 10.1107/S1600536812048945.
2012
Gelbrich, Thomas; Braun, Doris E.; Griesser, Ulrich J. Morphine hydrochloride anhydrate. Acta Crystallographica E (2012), 68(12), o3358-o3359. DOI: 10.1107/S1600536812046405.
Braun, Doris E.; Tocher, Derek A.; Price, Sarah L.; Griesser, Ulrich J. The complexity of hydration of phloroglucinol: a comprehensive structural and thermodynamic characterization. Journal of Physical Chemistry B (2012), 116, 3961-3972. DOI: 10.1021/jp211948q.
Issa, Nizar; Barnett, Sarah A.; Mohamed, Sharmarke; Braun, Doris E.; Copley, Royston C. B.; Tocher, Derek A.; Price, Sarah L. Screening for cocrystals of succinic acid and 4-aminobenzoic acid. CrystEngComm (2012), 14, 2454-2464. DOI: 2012/CE/C2CE06325E.
2011
Braun, Doris E.; Ardid-Candel, Miguel; D’Oria, Emiliana; Karamertzanis, Panagiotis G; Arlin, Jean-Baptiste; Florence, Alastair J.; Jones, Alan G.; Price, Sarah L. Racemic Naproxen: a multi-disciplinary structural and thermodynamic comparison with the enantiopure form. Crystal Growth & Design (2011), 11(12), 5659-5669. (DOI: 10.1021/cg201203u)
Bardwell, David A.; Adjiman,Claire S.; Arnautova, Yelena A.; Bartashevich, Ekaterina; Boerrigter, Stephan X. M.; Braun, Doris E.; Cruz-Cabeza, Aurora J.; Day, Graeme M.; Della Valle, Raffaele G.; Desiraju, Gautam R.; van Eijck, Bouke P., Facelli, Julio C.; Ferraro, Marta B.; Grillo, Damian; Habgood, Matthew; Hofmann, Detlef W. M.; Hofmann, Fridolin; Jovan Jose, K. V.; Karamertzanis, Panagiotis G.; Kazantsev, Andrei V.; Kendrick, John; Kuleshova, Liudmila N.; Leusen, Frank J. J.; Maleev, Andrey V.; Misquitta, Alston J.; Mohamed, Sharmarke; Needs, Richard J.; Neumann, Marcus A.; Nikylov, Denis; Orendt, Anita M.; Pal, Rumpa; Pantelides, Constantinos C.; Pickard, Chris; Price, Louise S.; Price, Sarah L.; Scheraga, Harold A.; van de Streek, Jacco; Thakur, Tejender S.; Tiwari, Siddharth; Venuti, Elisabetta; Zhitkov, Ilia K. Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test. Acta Crystallographica B (2011), 67, 535 – 551. (DOI)
Eccles, Kevin S.; Deasy, Rebecca E.; Fábián, László; Braun, Doris E.; Maguire, Anita R.; Lawrence, Simon E. Expanding the crystal landscape of isonicotinamide: concomitant polymorphism and co-crystallisation. CrystEngComm (2011), 13 (23), 6923 – 6925. (DOI)
Maas, Stephan G.; Schaldach, Gerhard; Littringer, Eva M.; Mescher, Axel; Griesser, Ulrich J.; Braun, Doris E.; Walzel, Peter E.; Urbanetz, Nora A. The impact of spray drying outlet temperature on the particle morphology of mannitol. Powder Technology. (2011), 213, 27-35. (DOI)
Braun, Doris E.; Karamertzanis, Panagiotis G. and Price, Sarah L. Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids. Chemical Communications (2011), 47, 5443-5445. (DOI)
Braun, Doris E.; Karamertzanis, Panagiotis G.; Arlin, Jean-Baptiste; Florence, Alastair J; Kahlenberg, Volker; Tocher, Derek A.; Griesser, Ulrich J. and Price, Sarah L. Solid-State Forms of β-Resorcylic Acid: How Exhaustive should a Polymorph Screen be? Crystal Growth & Design (2011), 11(1), 210-220. (DOI)
2010
Braun, Doris E.; Maas, Stephan G.; Zencirci, Neslihan; Langes, Christoph; Urbanetz, Nora A.; Griesser, Ulrich J. Simultaneous quantitative analysis of ternary mixtures of D-mannitol polymorphs by FT-Raman spectroscopy and multivariate calibration. International Journal of Pharmaceutics (2010), 385(1-2), 29-36. (DOI)
2009
Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Tessadri, Richard; Wieser, Josef and Griesser Ulrich J. Stability of Solvates and Packing Systematics of nine Crystal Forms of the Antipsychotic Drug Aripiprazole. Crystal Growth & Design (2009), 9(2), 1054-1065. (DOI)
Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Tessadri, Richard; Wieser, Josef and Griesser, Ulrich J. Thermochemical and Conformational Polymorphism in Aripiprazole: Preparation, Stability and Structure of Five Modifications. Journal of Pharmaceutical Sciences (2009), 98 (6), 2010-2026. (DOI)
2008
Braun, Doris E.; Kahlenberg, Volker; Gelbrich, Thomas; Ludescher, Johannes and Griesser, Ulrich J. Solid State Characterisation of four Solvates of R-Cinacalcet Hydrochloride. CrystEngComm (2008), 10, 1617-1625. (DOI)
Braun, Doris E.; Többens, Daniel M.; Kahlenberg, Volker; Ludescher, Johannes and Griesser, Ulrich J. Structural and Thermodynamic Features of Crystal Polymorphs of R-Cinacalcet hydrochloride. Crystal Growth & Design (2008), 8(11), 4109-4119. (DOI)
Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Laus, Gerhard; Wieser, Josef and Griesser, Ulrich J. Packing Polymorphism of a Conformationally Flexible Molecule (Aprepitant). New Journal of Chemistry (2008), 32, 1677-1685. (DOI)
Braun, Doris E.; Gelbrich, Thomas; Jetti, Ram K. R.; Kahlenberg, Volker; Price, Sarah L. and Griesser, Ulrich J. Colored Polymorphs: Thermochemical and Structural Features of N-Picryl-p-toluidine Polymorphs and Solvates. Crystal Growth & Design (2008), 8(6), 1977-1989. (DOI)
2007
Kachrimanis, Kyriakos; Braun, Doris E. and Griesser, Ulrich J. Quantitative analysis of paracetamol polymorphs in powder mixtures by FT-Raman spectroscopy and PLS regression. Journal of Pharmaceutical and Biomedical Analysis (2007), 43(2), 407-412. (DOI)
Patents
2009
Wieser, Josef; Lengauer, H; Braun, Doris; Griesser,Ulrich; Tessadri, Richard. Polymorph and solvates of aripiprazole. European Patent Office (2009), 09160600.4-1211/2013217.
2008
Ludescher, Johannes; Wieser, Josef; Pichler, Arthur; Griesser, Ulrich; Braun, Doris. Dispersions of stable amorphous form of cinacalcet hydrochloride in a matrix material and their use in pharmaceutical compositions. PCT Int. Appl. (2008), WO 2008104512 A2.
Ludescher, Johannes; Griesser, Ulrich; Braun, Doris; Wieser, Josef. Crystalline polymorphic form of cinacalcet and use for pharmaceutical compns. comprising the acetic acid solvate of cinacalcet hydrochloride, for the treatment of hyperparathyroidism and hypercalcemia. PCT Int. Appl. (2008), WO 2008000423 A1.
Ludescher, Johannes; Griesser, Ulrich; Braun, Doris; Wieser, Josef. Polymorphic form of aprepitant. PCT Int. Appl. (2008), WO 2008000422 A1.
2006
Braun, Doris; Griesser, Ulrich; Tessadri, Richard; Lengauer, Hannes; Wieser, Josef. Preparation of novel polymorphic forms of aripiprazole. PCT Int. Appl. (2006), WO 2006079548 A1.
